1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol

C20H18N2O4 — CID 1424255

IUPAC1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESO=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3
InChIInChI=1S/C20H18N2O4/c23-20-15(12-21-11-13-6-2-1-3-7-13)19-14-8-4-5-9-17(14)26-18(19)10-16(20)22(24)25/h1-3,6-7,10,12,23H,4-5,8-9,11H2/b21-12+
InChIKeyKJTHQCNMMLAXCE-CIAFOILYSA-N
MW350.37 g/mol
LogP4.54
Rot. Bonds4

About 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol

1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol (PubChem CID 1424255) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol.

Molecular Properties

Compound Name1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
PubChem CID1424255
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESO=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3
InChIInChI=1S/C20H18N2O4/c23-20-15(12-21-11-13-6-2-1-3-7-13)19-14-8-4-5-9-17(14)26-18(19)10-16(20)22(24)25/h1-3,6-7,10,12,23H,4-5,8-9,11H2/b21-12+
InChIKeyKJTHQCNMMLAXCE-CIAFOILYSA-N
XLogP4.54
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The IUPAC name of 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol (CID 1424255) is 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol.
What is the SMILES notation for 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The canonical SMILES for 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol is O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3.
What is the InChIKey of 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The InChIKey is KJTHQCNMMLAXCE-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-20-15(12-21-11-13-6-2-1-3-7-13)19-14-8-4-5-9-17(14)26-18(19)10-16(20)22(24)25/h1-3,6-7,10,12,23H,4-5,8-9,11H2/b21-12+.
What are the key properties of 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol has a molecular weight of 350.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzyliminomethyl)-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol is sourced from PubChem (CID 1424255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).